General Information of the Compound
| Compound ID |
CP0404909
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| Compound Name |
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(2-methylpentanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanamide
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| Synonyms |
2-MePen-RYYRIK-NH2
CHEMBL437601
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| Structure |
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| Formula |
C48H78N14O8
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| Molecular Weight |
979.242
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| Canonical SMILES |
CCCC(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C48H78N14O8/c1-5-14-30(4)41(65)58-35(18-12-25-55-47(51)52)42(66)60-37(27-31-15-8-7-9-16-31)45(69)61-38(28-32-20-22-33(63)23-21-32)44(68)59-36(19-13-26-56-48(53)54)43(67)62-39(29(3)6-2)46(70)57-34(40(50)64)17-10-11-24-49/h7-9,15-16,20-23,29-30,34-39,63H,5-6,10-14,17-19,24-28,49H2,1-4H3,(H2,50,64)(H,57,70)(H,58,65)(H,59,68)(H,60,66)(H,61,69)(H,62,67)(H4,51,52,55)(H4,53,54,56)/t29-,30?,34-,35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
TYNKFZNKNQQZMB-GUICQBDJSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Clinical Information about the Compound